4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid

C27H23N3O3 — CID 142663018

IUPAC4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2C(=O)Nc2ccc(NCCc3ccccn3)cc2)cc1
InChIInChI=1S/C27H23N3O3/c31-26(25-7-2-1-6-24(25)19-8-10-20(11-9-19)27(32)33)30-23-14-12-22(13-15-23)29-18-16-21-5-3-4-17-28-21/h1-15,17,29H,16,18H2,(H,30,31)(H,32,33)
InChIKeyBGTOTWSYCGPWQM-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.35
Rot. Bonds8

About 4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid

4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid (PubChem CID 142663018) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid
PubChem CID142663018
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2C(=O)Nc2ccc(NCCc3ccccn3)cc2)cc1
InChIInChI=1S/C27H23N3O3/c31-26(25-7-2-1-6-24(25)19-8-10-20(11-9-19)27(32)33)30-23-14-12-22(13-15-23)29-18-16-21-5-3-4-17-28-21/h1-15,17,29H,16,18H2,(H,30,31)(H,32,33)
InChIKeyBGTOTWSYCGPWQM-UHFFFAOYSA-N
XLogP5.35
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]benzamide
CID 10158321
N-[3-chloro-4-(2-pyridin-2-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 142090091
N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296203
2-amino-5-(2-pyridin-2-ylethylamino)benzoic acid
CID 60989382
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248
4-(pyridine-2-carbonylamino)benzoic acid
CID 16770258
N-[2-amino-6-(2-pyridin-2-ylethyl)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 91559426
3-methyl-N-[6-(2-pyridin-2-ylethylamino)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 142090076
N-[4-(ethylamino)phenyl]-2-(4-methylphenyl)benzamide
CID 141052756
tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate
CID 90762058
2-(2-pyridin-2-ylethylcarbamoyl)benzoic acid
CID 43396615
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid (CID 142663018) is 4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccccc2C(=O)Nc2ccc(NCCc3ccccn3)cc2)cc1.
What is the InChIKey of 4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid?
The InChIKey is BGTOTWSYCGPWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c31-26(25-7-2-1-6-24(25)19-8-10-20(11-9-19)27(32)33)30-23-14-12-22(13-15-23)29-18-16-21-5-3-4-17-28-21/h1-15,17,29H,16,18H2,(H,30,31)(H,32,33).
What are the key properties of 4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid?
4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 437.50 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 142663018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).